logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC02837105

 MMsINC code: MMs00723163
Type: Neutral
Formula: C18H20N6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1CC)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C18H20N6O2S2/c1-3-24-15(12(2)20-16(26)13-7-5-4-6-8-13)22-23-18(24)28-11-14(25)21-17-19-9-10-27-17/h4-10,12H,3,11H2,1-2H3,(H,20,26)(H,19,21,25)/t12-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=53.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.53 g/mol  logS: -5.3686  SlogP: 3.3382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487233  Sterimol/B1: 2.01212  Sterimol/B2: 2.43711  Sterimol/B3: 6.50415
  Sterimol/B4: 8.16654  Sterimol/L: 22.0079 
 
 Surface and Volume Properties
  Accessible surface: 693.465  Positive charged surface: 394.088  Negative charged surface: 299.377  Volume: 374.625
  Hydrophobic surface: 483.588  Hydrophilic surface: 209.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.